Table 1 The calculated adsorption energy Ead and Bader charge state that transferred from substrates to adsorbed O2 molecules

From: High-temperature stability in air of Ti3C2Tx MXene-based composite with extracted bentonite

Materials

Ead (eV)

Bader charge (electron)

EB

−0.916

0.421

Ti3C2O2

−0.254

0.068

Ti3C2O2/EB

−0.126

0.056

h-BN

−0.143

0.055

  1. The positive (negative) sign of Ead indicates the adsorption of the O2 molecule is energetically unfavorable (favorable).
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